Materials id 1273 / CsGe / bdt

Phonon band structure

../../_images/mp-1273-band.png

Phonon DOS

../../_images/mp-1273-dos.png

Thermal properties at constant volume

../../_images/mp-1273-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    13.4770370100000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.4770370100000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.4770370100000001 ] # c
points:
- symbol: Ge # 1
  coordinates: [  0.5674490900000000,  0.5674490900000000,  0.5674490900000000 ]
  mass: 72.640000
- symbol: Ge # 2
  coordinates: [  0.9325509100000000,  0.0674490900000000,  0.9325509100000000 ]
  mass: 72.640000
- symbol: Ge # 3
  coordinates: [  0.9325509100000000,  0.9325509100000000,  0.0674490900000000 ]
  mass: 72.640000
- symbol: Ge # 4
  coordinates: [  0.0674490900000000,  0.9325509100000000,  0.9325509100000000 ]
  mass: 72.640000
- symbol: Ge # 5
  coordinates: [  0.4325509100000000,  0.4325509100000000,  0.5674490900000000 ]
  mass: 72.640000
- symbol: Ge # 6
  coordinates: [  0.5674490900000000,  0.4325509100000000,  0.4325509100000000 ]
  mass: 72.640000
- symbol: Ge # 7
  coordinates: [  0.4325509100000000,  0.5674490900000000,  0.4325509100000000 ]
  mass: 72.640000
- symbol: Ge # 8
  coordinates: [  0.0674490900000000,  0.0674490900000000,  0.0674490900000000 ]
  mass: 72.640000
- symbol: Ge # 9
  coordinates: [  0.5624824700000000,  0.8159842600000000,  0.9266392800000000 ]
  mass: 72.640000
- symbol: Ge # 10
  coordinates: [  0.9375175300000000,  0.4266392800000000,  0.6840157400000000 ]
  mass: 72.640000
- symbol: Ge # 11
  coordinates: [  0.9375175300000000,  0.5733607200000000,  0.3159842600000000 ]
  mass: 72.640000
- symbol: Ge # 12
  coordinates: [  0.5733607200000000,  0.6840157400000000,  0.0624824700000000 ]
  mass: 72.640000
- symbol: Ge # 13
  coordinates: [  0.4266392800000000,  0.6840157400000000,  0.9375175300000000 ]
  mass: 72.640000
- symbol: Ge # 14
  coordinates: [  0.3159842600000000,  0.9375175300000000,  0.5733607200000000 ]
  mass: 72.640000
- symbol: Ge # 15
  coordinates: [  0.6840157400000000,  0.0624824700000000,  0.5733607200000000 ]
  mass: 72.640000
- symbol: Ge # 16
  coordinates: [  0.9266392800000000,  0.5624824700000000,  0.8159842600000000 ]
  mass: 72.640000
- symbol: Ge # 17
  coordinates: [  0.8159842600000000,  0.9266392800000000,  0.5624824700000000 ]
  mass: 72.640000
- symbol: Ge # 18
  coordinates: [  0.1840157400000000,  0.0733607200000000,  0.5624824700000000 ]
  mass: 72.640000
- symbol: Ge # 19
  coordinates: [  0.9266392800000000,  0.4375175300000000,  0.1840157400000000 ]
  mass: 72.640000
- symbol: Ge # 20
  coordinates: [  0.1840157400000000,  0.9266392800000000,  0.4375175300000000 ]
  mass: 72.640000
- symbol: Ge # 21
  coordinates: [  0.0733607200000000,  0.4375175300000000,  0.8159842600000000 ]
  mass: 72.640000
- symbol: Ge # 22
  coordinates: [  0.0733607200000000,  0.5624824700000000,  0.1840157400000000 ]
  mass: 72.640000
- symbol: Ge # 23
  coordinates: [  0.8159842600000000,  0.0733607200000000,  0.4375175300000000 ]
  mass: 72.640000
- symbol: Ge # 24
  coordinates: [  0.5624824700000000,  0.1840157400000000,  0.0733607200000000 ]
  mass: 72.640000
- symbol: Ge # 25
  coordinates: [  0.4375175300000000,  0.8159842600000000,  0.0733607200000000 ]
  mass: 72.640000
- symbol: Ge # 26
  coordinates: [  0.4375175300000000,  0.1840157400000000,  0.9266392800000000 ]
  mass: 72.640000
- symbol: Ge # 27
  coordinates: [  0.6840157400000000,  0.9375175300000000,  0.4266392800000000 ]
  mass: 72.640000
- symbol: Ge # 28
  coordinates: [  0.3159842600000000,  0.0624824700000000,  0.4266392800000000 ]
  mass: 72.640000
- symbol: Ge # 29
  coordinates: [  0.5733607200000000,  0.3159842600000000,  0.9375175300000000 ]
  mass: 72.640000
- symbol: Ge # 30
  coordinates: [  0.4266392800000000,  0.3159842600000000,  0.0624824700000000 ]
  mass: 72.640000
- symbol: Ge # 31
  coordinates: [  0.0624824700000000,  0.5733607200000000,  0.6840157400000000 ]
  mass: 72.640000
- symbol: Ge # 32
  coordinates: [  0.0624824700000000,  0.4266392800000000,  0.3159842600000000 ]
  mass: 72.640000
- symbol: Cs # 33
  coordinates: [  0.8318808100000000,  0.8318808100000000,  0.8318808100000000 ]
  mass: 132.905452
- symbol: Cs # 34
  coordinates: [  0.6681191900000000,  0.3318808100000000,  0.6681191900000000 ]
  mass: 132.905452
- symbol: Cs # 35
  coordinates: [  0.6681191900000000,  0.6681191900000000,  0.3318808100000000 ]
  mass: 132.905452
- symbol: Cs # 36
  coordinates: [  0.3318808100000000,  0.6681191900000000,  0.6681191900000000 ]
  mass: 132.905452
- symbol: Cs # 37
  coordinates: [  0.1681191900000000,  0.1681191900000000,  0.8318808100000000 ]
  mass: 132.905452
- symbol: Cs # 38
  coordinates: [  0.8318808100000000,  0.1681191900000000,  0.1681191900000000 ]
  mass: 132.905452
- symbol: Cs # 39
  coordinates: [  0.1681191900000000,  0.8318808100000000,  0.1681191900000000 ]
  mass: 132.905452
- symbol: Cs # 40
  coordinates: [  0.3318808100000000,  0.3318808100000000,  0.3318808100000000 ]
  mass: 132.905452
- symbol: Cs # 41
  coordinates: [  0.8364812200000000,  0.6400422200000000,  0.5637784700000000 ]
  mass: 132.905452
- symbol: Cs # 42
  coordinates: [  0.6635187800000000,  0.0637784700000000,  0.8599577800000000 ]
  mass: 132.905452
- symbol: Cs # 43
  coordinates: [  0.6635187800000000,  0.9362215300000000,  0.1400422200000000 ]
  mass: 132.905452
- symbol: Cs # 44
  coordinates: [  0.9362215300000000,  0.8599577800000000,  0.3364812200000000 ]
  mass: 132.905452
- symbol: Cs # 45
  coordinates: [  0.0637784700000000,  0.8599577800000000,  0.6635187800000000 ]
  mass: 132.905452
- symbol: Cs # 46
  coordinates: [  0.1400422200000000,  0.6635187800000000,  0.9362215300000000 ]
  mass: 132.905452
- symbol: Cs # 47
  coordinates: [  0.8599577800000000,  0.3364812200000000,  0.9362215300000000 ]
  mass: 132.905452
- symbol: Cs # 48
  coordinates: [  0.5637784700000000,  0.8364812200000000,  0.6400422200000000 ]
  mass: 132.905452
- symbol: Cs # 49
  coordinates: [  0.6400422200000000,  0.5637784700000000,  0.8364812200000000 ]
  mass: 132.905452
- symbol: Cs # 50
  coordinates: [  0.3599577800000000,  0.4362215300000000,  0.8364812200000000 ]
  mass: 132.905452
- symbol: Cs # 51
  coordinates: [  0.5637784700000000,  0.1635187800000000,  0.3599577800000000 ]
  mass: 132.905452
- symbol: Cs # 52
  coordinates: [  0.3599577800000000,  0.5637784700000000,  0.1635187800000000 ]
  mass: 132.905452
- symbol: Cs # 53
  coordinates: [  0.4362215300000000,  0.1635187800000000,  0.6400422200000000 ]
  mass: 132.905452
- symbol: Cs # 54
  coordinates: [  0.4362215300000000,  0.8364812200000000,  0.3599577800000000 ]
  mass: 132.905452
- symbol: Cs # 55
  coordinates: [  0.6400422200000000,  0.4362215300000000,  0.1635187800000000 ]
  mass: 132.905452
- symbol: Cs # 56
  coordinates: [  0.8364812200000000,  0.3599577800000000,  0.4362215300000000 ]
  mass: 132.905452
- symbol: Cs # 57
  coordinates: [  0.1635187800000000,  0.6400422200000000,  0.4362215300000000 ]
  mass: 132.905452
- symbol: Cs # 58
  coordinates: [  0.1635187800000000,  0.3599577800000000,  0.5637784700000000 ]
  mass: 132.905452
- symbol: Cs # 59
  coordinates: [  0.8599577800000000,  0.6635187800000000,  0.0637784700000000 ]
  mass: 132.905452
- symbol: Cs # 60
  coordinates: [  0.1400422200000000,  0.3364812200000000,  0.0637784700000000 ]
  mass: 132.905452
- symbol: Cs # 61
  coordinates: [  0.9362215300000000,  0.1400422200000000,  0.6635187800000000 ]
  mass: 132.905452
- symbol: Cs # 62
  coordinates: [  0.0637784700000000,  0.1400422200000000,  0.3364812200000000 ]
  mass: 132.905452
- symbol: Cs # 63
  coordinates: [  0.3364812200000000,  0.9362215300000000,  0.8599577800000000 ]
  mass: 132.905452
- symbol: Cs # 64
  coordinates: [  0.3364812200000000,  0.0637784700000000,  0.1400422200000000 ]
  mass: 132.905452
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64

Citation

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license